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

C19H22ClFN4O2 — CID 136665501

IUPAC7-[(3-chloro-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(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C19H22ClFN4O2/c20-15-3-1-2-13(17(15)21)12-24-6-4-14-16(5-7-24)22-19(23-18(14)26)25-8-10-27-11-9-25/h1-3H,4-12H2,(H,22,23,26)
InChIKeyDYYJIFBDHZQYTF-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.00
Rot. Bonds3

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

7-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665501) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665501
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name7-[(3-chloro-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(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C19H22ClFN4O2/c20-15-3-1-2-13(17(15)21)12-24-6-4-14-16(5-7-24)22-19(23-18(14)26)25-8-10-27-11-9-25/h1-3H,4-12H2,(H,22,23,26)
InChIKeyDYYJIFBDHZQYTF-UHFFFAOYSA-N
XLogP2.00
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-Chloro-4-fluorophenyl)methyl]-7-morpholin-4-ylimidazo[1,2-a]pyrimidin-5-one
CID 57396627
1-[(3-Chlorophenyl)methyl]-7-morpholin-4-ylimidazo[1,2-a]pyrimidin-5-one
CID 57403577
2-[(3-chlorophenyl)methylamino]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 136229139
2-[(2-chlorophenyl)methylamino]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 136229140
7-[(2-Chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665459
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
7-[(5-Chloro-2-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665503
7-[(4-Chloro-2-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665504
2-morpholino-7-(2,4,5-trifluorobenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665507
7-[(4-Chloro-2-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665457
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-[(2-Chloro-4-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665506

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-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-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665501) is 7-[(3-chloro-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-[(3-chloro-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-[(3-chloro-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(Cc1cccc(Cl)c1F)CC2.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DYYJIFBDHZQYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c20-15-3-1-2-13(17(15)21)12-24-6-4-14-16(5-7-24)22-19(23-18(14)26)25-8-10-27-11-9-25/h1-3H,4-12H2,(H,22,23,26).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3-chloro-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 392.86 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-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 136665501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).