N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide

C28H26FN3O6 — CID 170440011

IUPACN-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide
SMILESCC[C@@]1(C=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCNC(=O)C1(O)CC1
InChIInChI=1S/C28H26FN3O6/c1-3-27(13-33)19-9-22-23-17(11-32(22)24(34)18(19)12-38-26(27)36)15(4-7-30-25(35)28(37)5-6-28)16-8-14(2)20(29)10-21(16)31-23/h8-10,13,37H,3-7,11-12H2,1-2H3,(H,30,35)/t27-/m0/s1
InChIKeyMOVHXZPMBFUSOH-MHZLTWQESA-N
MW519.53 g/mol
LogP1.96
Rot. Bonds6

About N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide

N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide (PubChem CID 170440011) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide
PubChem CID170440011
Molecular FormulaC28H26FN3O6
Molecular Weight519.53 g/mol
Exact Mass519.18
IUPAC NameN-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide
SMILESCC[C@@]1(C=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCNC(=O)C1(O)CC1
InChIInChI=1S/C28H26FN3O6/c1-3-27(13-33)19-9-22-23-17(11-32(22)24(34)18(19)12-38-26(27)36)15(4-7-30-25(35)28(37)5-6-28)16-8-14(2)20(29)10-21(16)31-23/h8-10,13,37H,3-7,11-12H2,1-2H3,(H,30,35)/t27-/m0/s1
InChIKeyMOVHXZPMBFUSOH-MHZLTWQESA-N
XLogP1.96
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]pentanamide
CID 162143379
19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[3-(propan-2-ylamino)propyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 175812032
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(3S)-3-hydroxybutyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171407910
(19S)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508576
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(methoxymethyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171408332
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;2,2,2-trifluoroacetic acid
CID 169450518
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[2-(methylamino)ethyl]-7-phosphanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 167017720
sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;methanethiolate
CID 162001848
(2R)-2-cyclopropyl-N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
CID 172570659
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide
CID 170724275
tert-butyl 4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazine-1-carboxylate
CID 166138794

Frequently Asked Questions

What is the IUPAC name of N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide (CID 170440011) is N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide is CC[C@@]1(C=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCNC(=O)C1(O)CC1.
What is the InChIKey of N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide?
The InChIKey is MOVHXZPMBFUSOH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-3-27(13-33)19-9-22-23-17(11-32(22)24(34)18(19)12-38-26(27)36)15(4-7-30-25(35)28(37)5-6-28)16-8-14(2)20(29)10-21(16)31-23/h8-10,13,37H,3-7,11-12H2,1-2H3,(H,30,35)/t27-/m0/s1.
What are the key properties of N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide?
N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(19R)-19-ethyl-6-fluoro-19-formyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 170440011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).