1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

C25H24FN5O2 — CID 122685291

IUPAC1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)OCCCC2
InChIInChI=1S/C25H24FN5O2/c1-15-12-20-18(22(27)32)9-5-10-21(20)31(15)25-29-23(19-8-2-3-11-33-24(19)30-25)28-14-16-6-4-7-17(26)13-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyMSAGNTUFTCEQQL-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.29
Rot. Bonds5

About 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 122685291) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID122685291
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)OCCCC2
InChIInChI=1S/C25H24FN5O2/c1-15-12-20-18(22(27)32)9-5-10-21(20)31(15)25-29-23(19-8-2-3-11-33-24(19)30-25)28-14-16-6-4-7-17(26)13-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyMSAGNTUFTCEQQL-UHFFFAOYSA-N
XLogP4.29
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide with MolForge

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
CID 122685211
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
CID 118239936
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
1-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-methylindole-4-carboxamide
CID 118141155
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
CID 145205494
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 167452252
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 122685291) is 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)OCCCC2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is MSAGNTUFTCEQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-12-20-18(22(27)32)9-5-10-21(20)31(15)25-29-23(19-8-2-3-11-33-24(19)30-25)28-14-16-6-4-7-17(26)13-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,27,32)(H,28,29,30).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 122685291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).