(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C24H32N4O2 — CID 146073929

IUPAC(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCN(C)CC1)CC2
InChIInChI=1S/C24H32N4O2/c1-3-30-23-20-12-10-19(24(29)28-15-7-14-27(2)16-17-28)11-13-21(20)25-22(26-23)18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-17H2,1-2H3
InChIKeySKVCWWSYPVMKPZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.20
Rot. Bonds4

About (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 146073929) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID146073929
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCN(C)CC1)CC2
InChIInChI=1S/C24H32N4O2/c1-3-30-23-20-12-10-19(24(29)28-15-7-14-27(2)16-17-28)11-13-21(20)25-22(26-23)18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-17H2,1-2H3
InChIKeySKVCWWSYPVMKPZ-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 154579256
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
CID 154579240
1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
CID 154579255
4-ethoxy-N-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579242
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579250
4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073937
4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579257
4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579247
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579244
4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579217
4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073905
1-(3,5-dimethylpiperidin-1-yl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]ethanone
CID 54328420

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 146073929) is (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCN(C)CC1)CC2.
What is the InChIKey of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SKVCWWSYPVMKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-3-30-23-20-12-10-19(24(29)28-15-7-14-27(2)16-17-28)11-13-21(20)25-22(26-23)18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-17H2,1-2H3.
What are the key properties of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 408.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 146073929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).