(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C23H29N5O2 — CID 166072352

IUPAC(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=C[C@H]1CN(Cc2ccccc2)C(=O)c2cnc(N3CCOCC3)nc2N1CCC
InChIInChI=1S/C23H29N5O2/c1-3-10-28-19(4-2)17-27(16-18-8-6-5-7-9-18)22(29)20-15-24-23(25-21(20)28)26-11-13-30-14-12-26/h4-9,15,19H,2-3,10-14,16-17H2,1H3/t19-/m0/s1
InChIKeyQFZJOIQXQHLDQU-IBGZPJMESA-N
MW407.52 g/mol
LogP2.74
Rot. Bonds6

About (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 166072352) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID166072352
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=C[C@H]1CN(Cc2ccccc2)C(=O)c2cnc(N3CCOCC3)nc2N1CCC
InChIInChI=1S/C23H29N5O2/c1-3-10-28-19(4-2)17-27(16-18-8-6-5-7-9-18)22(29)20-15-24-23(25-21(20)28)26-11-13-30-14-12-26/h4-9,15,19H,2-3,10-14,16-17H2,1H3/t19-/m0/s1
InChIKeyQFZJOIQXQHLDQU-IBGZPJMESA-N
XLogP2.74
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 166072352) is (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is C=C[C@H]1CN(Cc2ccccc2)C(=O)c2cnc(N3CCOCC3)nc2N1CCC.
What is the InChIKey of (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is QFZJOIQXQHLDQU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-10-28-19(4-2)17-27(16-18-8-6-5-7-9-18)22(29)20-15-24-23(25-21(20)28)26-11-13-30-14-12-26/h4-9,15,19H,2-3,10-14,16-17H2,1H3/t19-/m0/s1.
What are the key properties of (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
(8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 407.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-benzyl-8-ethenyl-2-morpholin-4-yl-9-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 166072352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).