9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C23H30N6O2 — CID 167141727

IUPAC9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc([C@@H]2CCN(C3CNC3)C2)cc2c1OCc1c(ncnc1N1CCOCC1)N2
InChIInChI=1S/C23H30N6O2/c1-15-8-17(16-2-3-29(12-16)18-10-24-11-18)9-20-21(15)31-13-19-22(27-20)25-14-26-23(19)28-4-6-30-7-5-28/h8-9,14,16,18,24H,2-7,10-13H2,1H3,(H,25,26,27)/t16-/m1/s1
InChIKeyLQRKQINIQBXDKS-MRXNPFEDSA-N
MW422.53 g/mol
LogP2.02
Rot. Bonds3

About 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 167141727) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID167141727
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc([C@@H]2CCN(C3CNC3)C2)cc2c1OCc1c(ncnc1N1CCOCC1)N2
InChIInChI=1S/C23H30N6O2/c1-15-8-17(16-2-3-29(12-16)18-10-24-11-18)9-20-21(15)31-13-19-22(27-20)25-14-26-23(19)28-4-6-30-7-5-28/h8-9,14,16,18,24H,2-7,10-13H2,1H3,(H,25,26,27)/t16-/m1/s1
InChIKeyLQRKQINIQBXDKS-MRXNPFEDSA-N
XLogP2.02
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 167141727) is 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is Cc1cc([C@@H]2CCN(C3CNC3)C2)cc2c1OCc1c(ncnc1N1CCOCC1)N2.
What is the InChIKey of 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is LQRKQINIQBXDKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-8-17(16-2-3-29(12-16)18-10-24-11-18)9-20-21(15)31-13-19-22(27-20)25-14-26-23(19)28-4-6-30-7-5-28/h8-9,14,16,18,24H,2-7,10-13H2,1H3,(H,25,26,27)/t16-/m1/s1.
What are the key properties of 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 422.53 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 167141727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).