7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H22BrFN4O2 — CID 136665818

IUPAC7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(Br)ccc1F)CC2
InChIInChI=1S/C19H22BrFN4O2/c20-14-1-2-16(21)13(11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyVZVZLOYUHSKURY-UHFFFAOYSA-N
MW437.31 g/mol
LogP2.11
Rot. Bonds3

About 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665818) has the molecular formula C19H22BrFN4O2 and a molecular weight of 437.31 g/mol. Its IUPAC name is 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665818
Molecular FormulaC19H22BrFN4O2
Molecular Weight437.31 g/mol
Exact Mass436.09
IUPAC Name7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(Br)ccc1F)CC2
InChIInChI=1S/C19H22BrFN4O2/c20-14-1-2-16(21)13(11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyVZVZLOYUHSKURY-UHFFFAOYSA-N
XLogP2.11
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Morpholin-4-YL)-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665498
2-morpholino-7-(2,4,5-trifluorobenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665507
2-(Morpholin-4-YL)-7-{[3-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665499
7-(3,4-difluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665816
2-morpholino-7-[4-(trifluoromethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665813
7-[(3-Bromo-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665480
7-[(3-Bromo-4-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665493
7-(2,5-difluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665502
7-[(3,5-Difluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665508
7-[(4-Fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665778
7-(3-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665779
7-[(2-Fluorophenyl)methyl]-2-(morpholin-4-YL)-5H,6H,8H,9H-pyrimido[4,5-D]azepin-4-OL
CID 136665782

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665818) is 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(Br)ccc1F)CC2.
What is the InChIKey of 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VZVZLOYUHSKURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O2/c20-14-1-2-16(21)13(11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26).
What are the key properties of 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 437.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).