N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide

About N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide

N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide (PubChem CID 91244855) has the molecular formula C28H30FN6O3P and a molecular weight of 548.56 g/mol. Its IUPAC name is N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name	N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide
PubChem CID	91244855
Molecular Formula	C28H30FN6O3P
Molecular Weight	548.56 g/mol
Exact Mass	548.21
IUPAC Name	N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide
SMILES	CC(C)CC(NC(=O)c1cc2cc(P)c(F)cc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1
InChI	InChI=1S/C28H30FN6O3P/c1-14(2)7-23(33-26(36)22-8-15-9-24(39)18(29)11-21(15)30-22)27(37)34-12-17-10-16(34)13-35(17)28(38)25-31-19-5-3-4-6-20(19)32-25/h3-6,8-9,11,14,16-17,23,30H,7,10,12-13,39H2,1-2H3,(H,31,32)(H,33,36)
InChIKey	YBBHINILYCWTNX-UHFFFAOYSA-N
XLogP	2.95
TPSA	114.19 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide (CID 91244855) is N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide is CC(C)CC(NC(=O)c1cc2cc(P)c(F)cc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide?

The InChIKey is YBBHINILYCWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN6O3P/c1-14(2)7-23(33-26(36)22-8-15-9-24(39)18(29)11-21(15)30-22)27(37)34-12-17-10-16(34)13-35(17)28(38)25-31-19-5-3-4-6-20(19)32-25/h3-6,8-9,11,14,16-17,23,30H,7,10,12-13,39H2,1-2H3,(H,31,32)(H,33,36).

What are the key properties of N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide?

N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide has a molecular weight of 548.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 91244855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).