benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride

C42H49Cl2F2N5O6 — CID 158978514

About benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride

benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride (PubChem CID 158978514) has the molecular formula C42H49Cl2F2N5O6 and a molecular weight of 828.78 g/mol. Its IUPAC name is benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride
• PubChem CID: 158978514
• Molecular Formula: C42H49Cl2F2N5O6
• Molecular Weight: 828.78 g/mol
• Exact Mass: 827.30
• IUPAC Name: benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride
• SMILES: Cl.N[C@H]1CC=CCCC1.O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CC=CC[C@H]2C1.O=C(N[C@H]1CC=CCCC1)OCc1ccccc1
• InChI: InChI=1S/C20H16ClF2N3O4.C15H19NO2.C7H13N.ClH/c21-14-13(22)5-4-10(15(14)23)7-24-19(29)12-9-26-11-3-1-2-6-25(8-11)20(30)16(26)18(28)17(12)27;17-15(16-14-10-6-1-2-7-11-14)18-12-13-8-4-3-5-9-13;8-7-5-3-1-2-4-6-7;/h1-2,4-5,9,11,28H,3,6-8H2,(H,24,29);1,3-6,8-9,14H,2,7,10-12H2,(H,16,17);1,3,7H,2,4-6,8H2;1H/t11-;14-;7-;/m000./s1
• InChIKey: UGNVTWLUYOAVRD-RPIUFWOOSA-N
• XLogP: 7.65
• TPSA: 155.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.78
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride?

The IUPAC name of benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride (CID 158978514) is benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride.

What is the SMILES notation for benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride?

The canonical SMILES for benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride is Cl.N[C@H]1CC=CCCC1.O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CC=CC[C@H]2C1.O=C(N[C@H]1CC=CCCC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride?

The InChIKey is UGNVTWLUYOAVRD-RPIUFWOOSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4.C15H19NO2.C7H13N.ClH/c21-14-13(22)5-4-10(15(14)23)7-24-19(29)12-9-26-11-3-1-2-6-25(8-11)20(30)16(26)18(28)17(12)27;17-15(16-14-10-6-1-2-7-11-14)18-12-13-8-4-3-5-9-13;8-7-5-3-1-2-4-6-7;/h1-2,4-5,9,11,28H,3,6-8H2,(H,24,29);1,3-6,8-9,14H,2,7,10-12H2,(H,16,17);1,3,7H,2,4-6,8H2;1H/t11-;14-;7-;/m000./s1.

What are the key properties of benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride?

benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride has a molecular weight of 828.78 g/mol, XLogP of 7.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-cyclohept-3-en-1-yl]carbamate;(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R)-cyclohept-3-en-1-amine;hydrochloride is sourced from PubChem (CID 158978514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).