2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H39FN6O2 — CID 166673496

IUPAC2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C)c24)C3)CC1
InChIInChI=1S/C32H39FN6O2/c1-22-8-4-9-24-10-5-13-28(29(22)24)39-15-7-12-26-27(20-39)34-32(41-21-25-11-6-14-36(25)3)35-30(26)37-16-18-38(19-17-37)31(40)23(2)33/h4-5,8-10,13,25H,2,6-7,11-12,14-21H2,1,3H3/t25-/m0/s1
InChIKeyJECWGJRAVRZKDX-VWLOTQADSA-N
MW558.70 g/mol
LogP4.50
Rot. Bonds6

About 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166673496) has the molecular formula C32H39FN6O2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166673496
Molecular FormulaC32H39FN6O2
Molecular Weight558.70 g/mol
Exact Mass558.31
IUPAC Name2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C)c24)C3)CC1
InChIInChI=1S/C32H39FN6O2/c1-22-8-4-9-24-10-5-13-28(29(22)24)39-15-7-12-26-27(20-39)34-32(41-21-25-11-6-14-36(25)3)35-30(26)37-16-18-38(19-17-37)31(40)23(2)33/h4-5,8-10,13,25H,2,6-7,11-12,14-21H2,1,3H3/t25-/m0/s1
InChIKeyJECWGJRAVRZKDX-VWLOTQADSA-N
XLogP4.50
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166673496) is 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C)c24)C3)CC1.
What is the InChIKey of 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JECWGJRAVRZKDX-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39FN6O2/c1-22-8-4-9-24-10-5-13-28(29(22)24)39-15-7-12-26-27(20-39)34-32(41-21-25-11-6-14-36(25)3)35-30(26)37-16-18-38(19-17-37)31(40)23(2)33/h4-5,8-10,13,25H,2,6-7,11-12,14-21H2,1,3H3/t25-/m0/s1.
What are the key properties of 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 558.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166673496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).