4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

C27H31N5O4 — CID 45163738

IUPAC4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCc2ccccc2)CN(C(=O)c2n[nH]c3ccccc23)CC1=O
InChIInChI=1S/C27H31N5O4/c33-24-12-6-13-30(24)14-7-15-31-16-21(36-19-20-8-2-1-3-9-20)17-32(18-25(31)34)27(35)26-22-10-4-5-11-23(22)28-29-26/h1-5,8-11,21H,6-7,12-19H2,(H,28,29)
InChIKeyAEVAZYKGTWZPMX-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.45
Rot. Bonds8

About 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 45163738) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID45163738
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCc2ccccc2)CN(C(=O)c2n[nH]c3ccccc23)CC1=O
InChIInChI=1S/C27H31N5O4/c33-24-12-6-13-30(24)14-7-15-31-16-21(36-19-20-8-2-1-3-9-20)17-32(18-25(31)34)27(35)26-22-10-4-5-11-23(22)28-29-26/h1-5,8-11,21H,6-7,12-19H2,(H,28,29)
InChIKeyAEVAZYKGTWZPMX-UHFFFAOYSA-N
XLogP2.45
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (CID 45163738) is 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(OCc2ccccc2)CN(C(=O)c2n[nH]c3ccccc23)CC1=O.
What is the InChIKey of 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is AEVAZYKGTWZPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-24-12-6-13-30(24)14-7-15-31-16-21(36-19-20-8-2-1-3-9-20)17-32(18-25(31)34)27(35)26-22-10-4-5-11-23(22)28-29-26/h1-5,8-11,21H,6-7,12-19H2,(H,28,29).
What are the key properties of 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 489.58 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 45163738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).