2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

C34H42FN7O2 — CID 146432996

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4c2C(C)CC=C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-23-8-4-9-25-10-5-13-30(31(23)25)40-17-7-12-28-29(21-40)37-34(44-22-27-11-6-16-39(27)3)38-32(28)41-18-19-42(33(43)24(2)35)26(20-41)14-15-36/h4-5,9-10,13,23,26-27H,2,6-8,11-12,14,16-22H2,1,3H3/t23?,26-,27-/m0/s1
InChIKeyNBBTYMRIXIPFHD-ZROWWJAZSA-N
MW599.76 g/mol
LogP4.84
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146432996) has the molecular formula C34H42FN7O2 and a molecular weight of 599.76 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146432996
Molecular FormulaC34H42FN7O2
Molecular Weight599.76 g/mol
Exact Mass599.34
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4c2C(C)CC=C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-23-8-4-9-25-10-5-13-30(31(23)25)40-17-7-12-28-29(21-40)37-34(44-22-27-11-6-16-39(27)3)38-32(28)41-18-19-42(33(43)24(2)35)26(20-41)14-15-36/h4-5,9-10,13,23,26-27H,2,6-8,11-12,14,16-22H2,1,3H3/t23?,26-,27-/m0/s1
InChIKeyNBBTYMRIXIPFHD-ZROWWJAZSA-N
XLogP4.84
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (CID 146432996) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4c2C(C)CC=C4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is NBBTYMRIXIPFHD-ZROWWJAZSA-N. The full InChI is InChI=1S/C34H42FN7O2/c1-23-8-4-9-25-10-5-13-30(31(23)25)40-17-7-12-28-29(21-40)37-34(44-22-27-11-6-16-39(27)3)38-32(28)41-18-19-42(33(43)24(2)35)26(20-41)14-15-36/h4-5,9-10,13,23,26-27H,2,6-8,11-12,14,16-22H2,1,3H3/t23?,26-,27-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 599.76 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-(8-methyl-7,8-dihydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).