[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid

C22H19FN4O6 — CID 170169787

IUPAC[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)O
InChIInChI=1S/C22H19FN4O6/c1-2-22(32)13-4-17-18-11(7-27(17)19(28)12(13)8-33-20(22)29)10(6-25-21(30)31)9-3-15(24)14(23)5-16(9)26-18/h3-5,25,32H,2,6-8,24H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyLVPGCRRCBVDVSV-QFIPXVFZSA-N
MW454.41 g/mol
LogP1.57
Rot. Bonds3

About [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid

[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid (PubChem CID 170169787) has the molecular formula C22H19FN4O6 and a molecular weight of 454.41 g/mol. Its IUPAC name is [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid
PubChem CID170169787
Molecular FormulaC22H19FN4O6
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)O
InChIInChI=1S/C22H19FN4O6/c1-2-22(32)13-4-17-18-11(7-27(17)19(28)12(13)8-33-20(22)29)10(6-25-21(30)31)9-3-15(24)14(23)5-16(9)26-18/h3-5,25,32H,2,6-8,24H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyLVPGCRRCBVDVSV-QFIPXVFZSA-N
XLogP1.57
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid with MolForge

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Related Compounds

(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate
CID 166138748
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
N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide
CID 171520878
(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
(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)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 166138832
(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
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
(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-7,8-dimethyl-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 170219020
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 167052407

Frequently Asked Questions

What is the IUPAC name of [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid?
The IUPAC name of [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid (CID 170169787) is [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid.
What is the SMILES notation for [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid?
The canonical SMILES for [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)O.
What is the InChIKey of [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid?
The InChIKey is LVPGCRRCBVDVSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN4O6/c1-2-22(32)13-4-17-18-11(7-27(17)19(28)12(13)8-33-20(22)29)10(6-25-21(30)31)9-3-15(24)14(23)5-16(9)26-18/h3-5,25,32H,2,6-8,24H2,1H3,(H,30,31)/t22-/m0/s1.
What are the key properties of [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid?
[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid has a molecular weight of 454.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid is sourced from PubChem (CID 170169787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).