1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C25H30N6O3 — CID 164545434

IUPAC1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC[C@@H](c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1
InChIInChI=1S/C25H30N6O3/c1-2-23(32)31-13-19(14-31)30-6-5-18(12-30)17-3-4-22-21(11-17)28-24-20(15-34-22)25(27-16-26-24)29-7-9-33-10-8-29/h2-4,11,16,18-19H,1,5-10,12-15H2,(H,26,27,28)/t18-/m1/s1
InChIKeyLTTXWMUVGZRYLG-GOSISDBHSA-N
MW462.55 g/mol
LogP2.14
Rot. Bonds4

About 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545434) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID164545434
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC[C@@H](c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1
InChIInChI=1S/C25H30N6O3/c1-2-23(32)31-13-19(14-31)30-6-5-18(12-30)17-3-4-22-21(11-17)28-24-20(15-34-22)25(27-16-26-24)29-7-9-33-10-8-29/h2-4,11,16,18-19H,1,5-10,12-15H2,(H,26,27,28)/t18-/m1/s1
InChIKeyLTTXWMUVGZRYLG-GOSISDBHSA-N
XLogP2.14
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545434) is 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CC[C@@H](c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1.
What is the InChIKey of 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LTTXWMUVGZRYLG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-23(32)31-13-19(14-31)30-6-5-18(12-30)17-3-4-22-21(11-17)28-24-20(15-34-22)25(27-16-26-24)29-7-9-33-10-8-29/h2-4,11,16,18-19H,1,5-10,12-15H2,(H,26,27,28)/t18-/m1/s1.
What are the key properties of 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 462.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).