(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H42FN5O7S — CID 42640574

About (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 42640574) has the molecular formula C41H42FN5O7S and a molecular weight of 767.88 g/mol. Its IUPAC name is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 42640574
• Molecular Formula: C41H42FN5O7S
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.28
• IUPAC Name: (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O)c1cccc(F)c1
• InChI: InChI=1S/C41H42FN5O7S/c42-27-13-10-11-25(21-27)37(48)43-34-18-5-3-1-2-4-12-26-23-41(26,40(51)46-55(52,53)29-19-20-29)44-38(49)35-22-28(24-47(35)39(34)50)54-45-36-32-16-8-6-14-30(32)31-15-7-9-17-33(31)36/h4,6-17,21,26,28-29,34-35H,1-3,5,18-20,22-24H2,(H,43,48)(H,44,49)(H,46,51)/b12-4-/t26?,28-,34+,35+,41?/m1/s1
• InChIKey: MVDQJAFSVLECPM-YNVLAEKWSA-N
• XLogP: 4.35
• TPSA: 163.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 42640574) is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O)c1cccc(F)c1.

What is the InChIKey of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is MVDQJAFSVLECPM-YNVLAEKWSA-N. The full InChI is InChI=1S/C41H42FN5O7S/c42-27-13-10-11-25(21-27)37(48)43-34-18-5-3-1-2-4-12-26-23-41(26,40(51)46-55(52,53)29-19-20-29)44-38(49)35-22-28(24-47(35)39(34)50)54-45-36-32-16-8-6-14-30(32)31-15-7-9-17-33(31)36/h4,6-17,21,26,28-29,34-35H,1-3,5,18-20,22-24H2,(H,43,48)(H,44,49)(H,46,51)/b12-4-/t26?,28-,34+,35+,41?/m1/s1.

What are the key properties of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 767.88 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 42640574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).