(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

C24H27ClN6O2 — CID 142401621

IUPAC(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESCOC/C(N)=C1\Cc2c(C3=N[C@@H](CC4=CCCC=C4)CO3)ncn2-c2ccc(Cl)cc2N1N
InChIInChI=1S/C24H27ClN6O2/c1-32-13-18(26)20-11-22-23(24-29-17(12-33-24)9-15-5-3-2-4-6-15)28-14-30(22)19-8-7-16(25)10-21(19)31(20)27/h3,5-8,10,14,17H,2,4,9,11-13,26-27H2,1H3/b20-18-/t17-/m0/s1
InChIKeyXKKSQRJXLIDYEL-VGVBMJIYSA-N
MW466.97 g/mol
LogP3.39
Rot. Bonds5

About (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (PubChem CID 142401621) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

Molecular Properties

Compound Name(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
PubChem CID142401621
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESCOC/C(N)=C1\Cc2c(C3=N[C@@H](CC4=CCCC=C4)CO3)ncn2-c2ccc(Cl)cc2N1N
InChIInChI=1S/C24H27ClN6O2/c1-32-13-18(26)20-11-22-23(24-29-17(12-33-24)9-15-5-3-2-4-6-15)28-14-30(22)19-8-7-16(25)10-21(19)31(20)27/h3,5-8,10,14,17H,2,4,9,11-13,26-27H2,1H3/b20-18-/t17-/m0/s1
InChIKeyXKKSQRJXLIDYEL-VGVBMJIYSA-N
XLogP3.39
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The IUPAC name of (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (CID 142401621) is (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.
What is the SMILES notation for (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The canonical SMILES for (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is COC/C(N)=C1\Cc2c(C3=N[C@@H](CC4=CCCC=C4)CO3)ncn2-c2ccc(Cl)cc2N1N.
What is the InChIKey of (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The InChIKey is XKKSQRJXLIDYEL-VGVBMJIYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-32-13-18(26)20-11-22-23(24-29-17(12-33-24)9-15-5-3-2-4-6-15)28-14-30(22)19-8-7-16(25)10-21(19)31(20)27/h3,5-8,10,14,17H,2,4,9,11-13,26-27H2,1H3/b20-18-/t17-/m0/s1.
What are the key properties of (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine has a molecular weight of 466.97 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is sourced from PubChem (CID 142401621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).