(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C36H39FN6O3 — CID 70808109

IUPAC(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H39FN6O3/c1-25-22-29-30(38-24-28-8-7-16-42(28)35(29)44)23-32(25)46-21-6-2-4-14-40-17-19-41(20-18-40)36(45)33-31-9-3-5-15-43(31)34(39-33)26-10-12-27(37)13-11-26/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeySTPCYEBTENUJLX-NDEPHWFRSA-N
MW622.75 g/mol
LogP5.78
Rot. Bonds9

About (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 70808109) has the molecular formula C36H39FN6O3 and a molecular weight of 622.75 g/mol. Its IUPAC name is (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID70808109
Molecular FormulaC36H39FN6O3
Molecular Weight622.75 g/mol
Exact Mass622.31
IUPAC Name(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H39FN6O3/c1-25-22-29-30(38-24-28-8-7-16-42(28)35(29)44)23-32(25)46-21-6-2-4-14-40-17-19-41(20-18-40)36(45)33-31-9-3-5-15-43(31)34(39-33)26-10-12-27(37)13-11-26/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeySTPCYEBTENUJLX-NDEPHWFRSA-N
XLogP5.78
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 70808109) is (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is STPCYEBTENUJLX-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H39FN6O3/c1-25-22-29-30(38-24-28-8-7-16-42(28)35(29)44)23-32(25)46-21-6-2-4-14-40-17-19-41(20-18-40)36(45)33-31-9-3-5-15-43(31)34(39-33)26-10-12-27(37)13-11-26/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1.
What are the key properties of (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 622.75 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 70808109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).