N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide

About N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide

N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide (PubChem CID 71041363) has the molecular formula C39H41FN6O7S2 and a molecular weight of 788.92 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name	N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
PubChem CID	71041363
Molecular Formula	C39H41FN6O7S2
Molecular Weight	788.92 g/mol
Exact Mass	788.25
IUPAC Name	N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
SMILES	CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)c2ccns2)C(=O)N2C[C@H](Oc4nc5ccccc5c5cccc(F)c45)C[C@H]2C(=O)N3)CC1
InChI	InChI=1S/C39H41FN6O7S2/c1-38(17-18-38)55(51,52)45-37(50)39-21-23(39)10-5-3-2-4-6-15-29(42-34(48)31-16-19-41-54-31)36(49)46-22-24(20-30(46)33(47)44-39)53-35-32-26(12-9-13-27(32)40)25-11-7-8-14-28(25)43-35/h5,7-14,16,19,23-24,29-30H,2-4,6,15,17-18,20-22H2,1H3,(H,42,48)(H,44,47)(H,45,50)/b10-5-/t23-,24-,29+,30+,39-/m1/s1
InChIKey	BQQLDPNKHYKNFH-VENYUKTDSA-N
XLogP	4.52
TPSA	176.76 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.92
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide (CID 71041363) is N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)c2ccns2)C(=O)N2C[C@H](Oc4nc5ccccc5c5cccc(F)c45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

The InChIKey is BQQLDPNKHYKNFH-VENYUKTDSA-N. The full InChI is InChI=1S/C39H41FN6O7S2/c1-38(17-18-38)55(51,52)45-37(50)39-21-23(39)10-5-3-2-4-6-15-29(42-34(48)31-16-19-41-54-31)36(49)46-22-24(20-30(46)33(47)44-39)53-35-32-26(12-9-13-27(32)40)25-11-7-8-14-28(25)43-35/h5,7-14,16,19,23-24,29-30H,2-4,6,15,17-18,20-22H2,1H3,(H,42,48)(H,44,47)(H,45,50)/b10-5-/t23-,24-,29+,30+,39-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide has a molecular weight of 788.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 71041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).