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

C27H31N5O4 — CID 26227058

IUPAC(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1C[C@@H](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)/t21-/m1/s1
InChIKeyAEVAZYKGTWZPMX-OAQYLSRUSA-N
MW489.58 g/mol
LogP2.45
Rot. Bonds8

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

(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26227058) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26227058
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1C[C@@H](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)/t21-/m1/s1
InChIKeyAEVAZYKGTWZPMX-OAQYLSRUSA-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

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

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Related Compounds

4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163738
4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45159813
6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159550
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 45161920
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45165413
4-(1H-indazole-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102847847
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1H-indazol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 56820766
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26134558
1H-indazol-3-yl-[4-(2-methoxyethoxy)piperidin-1-yl]methanone
CID 91918253

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (CID 26227058) is (6R)-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 (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is O=C1CCCN1CCCN1C[C@@H](OCc2ccccc2)CN(C(=O)c2n[nH]c3ccccc23)CC1=O.
What is the InChIKey of (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is AEVAZYKGTWZPMX-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?
(6R)-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 (6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26227058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).