2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C29H38FN5O8S — CID 86573725

IUPAC2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(Oc3ccncc3)CN2C1=O)OCCF
InChIInChI=1S/C29H38FN5O8S/c30-12-15-42-28(39)32-23-7-5-3-1-2-4-6-19-17-29(19,27(38)34-44(40,41)22-8-9-22)33-25(36)24-16-21(18-35(24)26(23)37)43-20-10-13-31-14-11-20/h4,6,10-11,13-14,19,21-24H,1-3,5,7-9,12,15-18H2,(H,32,39)(H,33,36)(H,34,38)/b6-4-/t19-,21?,23+,24+,29-/m1/s1
InChIKeyHQOQCUBGHYJFNK-PATRCHRCSA-N
MW635.72 g/mol
LogP1.50
Rot. Bonds8

About 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 86573725) has the molecular formula C29H38FN5O8S and a molecular weight of 635.72 g/mol. Its IUPAC name is 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID86573725
Molecular FormulaC29H38FN5O8S
Molecular Weight635.72 g/mol
Exact Mass635.24
IUPAC Name2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(Oc3ccncc3)CN2C1=O)OCCF
InChIInChI=1S/C29H38FN5O8S/c30-12-15-42-28(39)32-23-7-5-3-1-2-4-6-19-17-29(19,27(38)34-44(40,41)22-8-9-22)33-25(36)24-16-21(18-35(24)26(23)37)43-20-10-13-31-14-11-20/h4,6,10-11,13-14,19,21-24H,1-3,5,7-9,12,15-18H2,(H,32,39)(H,33,36)(H,34,38)/b6-4-/t19-,21?,23+,24+,29-/m1/s1
InChIKeyHQOQCUBGHYJFNK-PATRCHRCSA-N
XLogP1.50
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 56836912
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70215216
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(hydroxymethyl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70340009
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(4-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25009766
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 86573725) is 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(Oc3ccncc3)CN2C1=O)OCCF.
What is the InChIKey of 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is HQOQCUBGHYJFNK-PATRCHRCSA-N. The full InChI is InChI=1S/C29H38FN5O8S/c30-12-15-42-28(39)32-23-7-5-3-1-2-4-6-19-17-29(19,27(38)34-44(40,41)22-8-9-22)33-25(36)24-16-21(18-35(24)26(23)37)43-20-10-13-31-14-11-20/h4,6,10-11,13-14,19,21-24H,1-3,5,7-9,12,15-18H2,(H,32,39)(H,33,36)(H,34,38)/b6-4-/t19-,21?,23+,24+,29-/m1/s1.
What are the key properties of 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 635.72 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 86573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).