methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate

C32H27ClFN9O4 — CID 123404860

About methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate

methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate (PubChem CID 123404860) has the molecular formula C32H27ClFN9O4 and a molecular weight of 656.08 g/mol. Its IUPAC name is methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate
• PubChem CID: 123404860
• Molecular Formula: C32H27ClFN9O4
• Molecular Weight: 656.08 g/mol
• Exact Mass: 655.19
• IUPAC Name: methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CN(C)C(=O)c1cc(ccc1F)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C32H27ClFN9O4/c1-42-16-20-14-22(37-32(46)47-2)6-7-23(20)27-15-35-30(39-27)26(12-18-3-8-25(34)24(11-18)31(42)45)38-29(44)10-4-19-13-21(33)5-9-28(19)43-17-36-40-41-43/h3-11,13-15,17,26H,12,16H2,1-2H3,(H,35,39)(H,37,46)(H,38,44)/t26-/m0/s1
• InChIKey: NXJXXIJOPFCDNO-SANMLTNESA-N
• XLogP: 4.72
• TPSA: 160.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.08
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The IUPAC name of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate (CID 123404860) is methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CN(C)C(=O)c1cc(ccc1F)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The InChIKey is NXJXXIJOPFCDNO-SANMLTNESA-N. The full InChI is InChI=1S/C32H27ClFN9O4/c1-42-16-20-14-22(37-32(46)47-2)6-7-23(20)27-15-35-30(39-27)26(12-18-3-8-25(34)24(11-18)31(42)45)38-29(44)10-4-19-13-21(33)5-9-28(19)43-17-36-40-41-43/h3-11,13-15,17,26H,12,16H2,1-2H3,(H,35,39)(H,37,46)(H,38,44)/t26-/m0/s1.

What are the key properties of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate?

methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate has a molecular weight of 656.08 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4,6,8(13),9,11,17,19-octaen-11-yl]carbamate is sourced from PubChem (CID 123404860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).