2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H28ClF2N3O5 — CID 139268709

IUPAC2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESO=C1CCCC[C@H](c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2ccc(NC(=O)OCCO)cc2N1
InChIInChI=1S/C32H28ClF2N3O5/c33-25-11-12-26(34)30(31(25)35)21-8-13-28(38(42)18-21)24-6-1-2-7-29(40)37-27-17-22(36-32(41)43-15-14-39)9-10-23(27)19-4-3-5-20(24)16-19/h3-5,8-13,16-18,24,39H,1-2,6-7,14-15H2,(H,36,41)(H,37,40)/t24-/m0/s1
InChIKeyNPXRJXHXJUAMFX-DEOSSOPVSA-N
MW608.04 g/mol
LogP6.77
Rot. Bonds5

About 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268709) has the molecular formula C32H28ClF2N3O5 and a molecular weight of 608.04 g/mol. Its IUPAC name is 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268709
Molecular FormulaC32H28ClF2N3O5
Molecular Weight608.04 g/mol
Exact Mass607.17
IUPAC Name2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESO=C1CCCC[C@H](c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2ccc(NC(=O)OCCO)cc2N1
InChIInChI=1S/C32H28ClF2N3O5/c33-25-11-12-26(34)30(31(25)35)21-8-13-28(38(42)18-21)24-6-1-2-7-29(40)37-27-17-22(36-32(41)43-15-14-39)9-10-23(27)19-4-3-5-20(24)16-19/h3-5,8-13,16-18,24,39H,1-2,6-7,14-15H2,(H,36,41)(H,37,40)/t24-/m0/s1
InChIKeyNPXRJXHXJUAMFX-DEOSSOPVSA-N
XLogP6.77
TPSA114.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268709) is 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is O=C1CCCC[C@H](c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2ccc(NC(=O)OCCO)cc2N1.
What is the InChIKey of 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is NPXRJXHXJUAMFX-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H28ClF2N3O5/c33-25-11-12-26(34)30(31(25)35)21-8-13-28(38(42)18-21)24-6-1-2-7-29(40)37-27-17-22(36-32(41)43-15-14-39)9-10-23(27)19-4-3-5-20(24)16-19/h3-5,8-13,16-18,24,39H,1-2,6-7,14-15H2,(H,36,41)(H,37,40)/t24-/m0/s1.
What are the key properties of 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 608.04 g/mol, XLogP of 6.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).