2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate

C23H16FN3O7 — CID 178153645

IUPAC2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate
SMILESC=C(C=O)COC(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C23H16FN3O7/c1-10(7-28)8-34-23(32)26-17-3-11-2-12-6-27-18(19(12)25-16(11)5-15(17)24)4-13-14(21(27)30)9-33-22(31)20(13)29/h2-5,7,20,29H,1,6,8-9H2,(H,26,32)
InChIKeyXCXXRVYEVYPYLW-UHFFFAOYSA-N
MW465.39 g/mol
LogP1.96
Rot. Bonds4

About 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate

2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate (PubChem CID 178153645) has the molecular formula C23H16FN3O7 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate.

Molecular Properties

Compound Name2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate
PubChem CID178153645
Molecular FormulaC23H16FN3O7
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Name2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate
SMILESC=C(C=O)COC(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C23H16FN3O7/c1-10(7-28)8-34-23(32)26-17-3-11-2-12-6-27-18(19(12)25-16(11)5-15(17)24)4-13-14(21(27)30)9-33-22(31)20(13)29/h2-5,7,20,29H,1,6,8-9H2,(H,26,32)
InChIKeyXCXXRVYEVYPYLW-UHFFFAOYSA-N
XLogP1.96
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate with MolForge

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Related Compounds

7-bromo-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 171092240
3-[[(19S)-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(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid
CID 178152917
7-bromo-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;ethane
CID 171092239
(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
CID 163915061
4-amino-N-[2-[(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),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide
CID 170347881
19-hydroxy-8-methyl-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 143551410
10-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 156842132
8-amino-10-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842079
ethane;ethene;(10S)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanamine
CID 170724281
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 166490463
(19S)-10-(4-aminobutyl)-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 170276776
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2-hydroxyacetamide
CID 164599847

Frequently Asked Questions

What is the IUPAC name of 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate?
The IUPAC name of 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate (CID 178153645) is 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate.
What is the SMILES notation for 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate?
The canonical SMILES for 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate is C=C(C=O)COC(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2O.
What is the InChIKey of 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate?
The InChIKey is XCXXRVYEVYPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O7/c1-10(7-28)8-34-23(32)26-17-3-11-2-12-6-27-18(19(12)25-16(11)5-15(17)24)4-13-14(21(27)30)9-33-22(31)20(13)29/h2-5,7,20,29H,1,6,8-9H2,(H,26,32).
What are the key properties of 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate?
2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate has a molecular weight of 465.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylprop-2-enyl N-(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(11),3,5,7,9,15(20)-heptaen-7-yl)carbamate is sourced from PubChem (CID 178153645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).