1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H29FN6O3 — CID 164545824

IUPAC1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1
InChIInChI=1S/C25H29FN6O3/c1-2-22(33)31-4-3-18(13-31)32-11-17(12-32)16-9-20(26)23-21(10-16)29-24-19(14-35-23)25(28-15-27-24)30-5-7-34-8-6-30/h2,9-10,15,17-18H,1,3-8,11-14H2,(H,27,28,29)/t18-/m1/s1
InChIKeyOXIJHTUPJBDYFP-GOSISDBHSA-N
MW480.54 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 164545824) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID164545824
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1
InChIInChI=1S/C25H29FN6O3/c1-2-22(33)31-4-3-18(13-31)32-11-17(12-32)16-9-20(26)23-21(10-16)29-24-19(14-35-23)25(28-15-27-24)30-5-7-34-8-6-30/h2,9-10,15,17-18H,1,3-8,11-14H2,(H,27,28,29)/t18-/m1/s1
InChIKeyOXIJHTUPJBDYFP-GOSISDBHSA-N
XLogP2.27
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.27
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-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 164545824) is 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2CC(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1.
What is the InChIKey of 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OXIJHTUPJBDYFP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-2-22(33)31-4-3-18(13-31)32-11-17(12-32)16-9-20(26)23-21(10-16)29-24-19(14-35-23)25(28-15-27-24)30-5-7-34-8-6-30/h2,9-10,15,17-18H,1,3-8,11-14H2,(H,27,28,29)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 480.54 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).