[(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid

C20H17ClF3N3O4 — CID 90835882

About [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid

[(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid (PubChem CID 90835882) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid.

Molecular Properties

• Compound Name: [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid
• PubChem CID: 90835882
• Molecular Formula: C20H17ClF3N3O4
• Molecular Weight: 455.82 g/mol
• Exact Mass: 455.09
• IUPAC Name: [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid
• SMILES: O=C(O)Nc1cc2c(cc1Cl)N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1c1ccccc1O2
• InChI: InChI=1S/C20H17ClF3N3O4/c21-11-8-14-16(9-13(11)26-19(29)30)31-15-6-2-1-4-10(15)17-12(5-3-7-27(14)17)25-18(28)20(22,23)24/h1-2,4,6,8-9,12,17,26H,3,5,7H2,(H,25,28)(H,29,30)/t12-,17-/m0/s1
• InChIKey: XHOZOTZANXFNRC-SJCJKPOMSA-N
• XLogP: 4.92
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid?

The IUPAC name of [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid (CID 90835882) is [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid.

What is the SMILES notation for [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid?

The canonical SMILES for [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid is O=C(O)Nc1cc2c(cc1Cl)N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1c1ccccc1O2.

What is the InChIKey of [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid?

The InChIKey is XHOZOTZANXFNRC-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c21-11-8-14-16(9-13(11)26-19(29)30)31-15-6-2-1-4-10(15)17-12(5-3-7-27(14)17)25-18(28)20(22,23)24/h1-2,4,6,8-9,12,17,26H,3,5,7H2,(H,25,28)(H,29,30)/t12-,17-/m0/s1.

What are the key properties of [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid?

[(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid has a molecular weight of 455.82 g/mol, XLogP of 4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid is sourced from PubChem (CID 90835882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).