2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C37H38FN7O2 — CID 166818996

IUPAC2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCN(c2ccc(F)c4ccccc24)CC3)C[C@@H]1CC#N
InChIInChI=1S/C37H38FN7O2/c1-3-35(46)45-22-21-44(24-26(45)13-17-39)36-30-15-19-43(33-12-11-31(38)28-8-4-5-9-29(28)33)20-16-32(30)40-37(41-36)47-34-10-6-7-25-23-42(2)18-14-27(25)34/h3-12,26H,1,13-16,18-24H2,2H3/t26-/m0/s1
InChIKeyIMXCXSISFMSFQV-SANMLTNESA-N
MW631.76 g/mol
LogP5.27
Rot. Bonds6

About 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818996) has the molecular formula C37H38FN7O2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID166818996
Molecular FormulaC37H38FN7O2
Molecular Weight631.76 g/mol
Exact Mass631.31
IUPAC Name2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCN(c2ccc(F)c4ccccc24)CC3)C[C@@H]1CC#N
InChIInChI=1S/C37H38FN7O2/c1-3-35(46)45-22-21-44(24-26(45)13-17-39)36-30-15-19-43(33-12-11-31(38)28-8-4-5-9-29(28)33)20-16-32(30)40-37(41-36)47-34-10-6-7-25-23-42(2)18-14-27(25)34/h3-12,26H,1,13-16,18-24H2,2H3/t26-/m0/s1
InChIKeyIMXCXSISFMSFQV-SANMLTNESA-N
XLogP5.27
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818996) is 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCN(c2ccc(F)c4ccccc24)CC3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is IMXCXSISFMSFQV-SANMLTNESA-N. The full InChI is InChI=1S/C37H38FN7O2/c1-3-35(46)45-22-21-44(24-26(45)13-17-39)36-30-15-19-43(33-12-11-31(38)28-8-4-5-9-29(28)33)20-16-32(30)40-37(41-36)47-34-10-6-7-25-23-42(2)18-14-27(25)34/h3-12,26H,1,13-16,18-24H2,2H3/t26-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 631.76 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(4-fluoronaphthalen-1-yl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).