1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one

C26H39N3O2 — CID 175238389

IUPAC1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
SMILESCCCCC(O)C(CC1CC1)C(=O)C1N=C(C2CCCC2)c2ccccc2N(C)C1N
InChIInChI=1S/C26H39N3O2/c1-3-4-13-22(30)20(16-17-14-15-17)25(31)24-26(27)29(2)21-12-8-7-11-19(21)23(28-24)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,24,26,30H,3-6,9-10,13-16,27H2,1-2H3
InChIKeyVYFOZDCNXATFAK-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.31
Rot. Bonds9

About 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one

1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one (PubChem CID 175238389) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one.

Molecular Properties

Compound Name1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
PubChem CID175238389
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
SMILESCCCCC(O)C(CC1CC1)C(=O)C1N=C(C2CCCC2)c2ccccc2N(C)C1N
InChIInChI=1S/C26H39N3O2/c1-3-4-13-22(30)20(16-17-14-15-17)25(31)24-26(27)29(2)21-12-8-7-11-19(21)23(28-24)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,24,26,30H,3-6,9-10,13-16,27H2,1-2H3
InChIKeyVYFOZDCNXATFAK-UHFFFAOYSA-N
XLogP4.31
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The IUPAC name of 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one (CID 175238389) is 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one.
What is the SMILES notation for 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The canonical SMILES for 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one is CCCCC(O)C(CC1CC1)C(=O)C1N=C(C2CCCC2)c2ccccc2N(C)C1N.
What is the InChIKey of 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The InChIKey is VYFOZDCNXATFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-3-4-13-22(30)20(16-17-14-15-17)25(31)24-26(27)29(2)21-12-8-7-11-19(21)23(28-24)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,24,26,30H,3-6,9-10,13-16,27H2,1-2H3.
What are the key properties of 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one has a molecular weight of 425.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-cyclopentyl-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-yl)-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one is sourced from PubChem (CID 175238389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).