9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one

C27H27BrFIN4O — CID 145475346

IUPAC9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)(F)c1ccc(CN2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C27H27BrFIN4O/c1-27(2,29)17-7-5-16(6-8-17)14-34-11-3-4-19(15-34)32-25-20-10-9-18(28)12-21(20)23-24(33-25)22(30)13-31-26(23)35/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,31,35)(H,32,33)/t19-/m0/s1
InChIKeySBCMKWIWGZFVKW-IBGZPJMESA-N
MW649.35 g/mol
LogP6.72
Rot. Bonds5

About 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 145475346) has the molecular formula C27H27BrFIN4O and a molecular weight of 649.35 g/mol. Its IUPAC name is 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID145475346
Molecular FormulaC27H27BrFIN4O
Molecular Weight649.35 g/mol
Exact Mass648.04
IUPAC Name9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)(F)c1ccc(CN2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C27H27BrFIN4O/c1-27(2,29)17-7-5-16(6-8-17)14-34-11-3-4-19(15-34)32-25-20-10-9-18(28)12-21(20)23-24(33-25)22(30)13-31-26(23)35/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,31,35)(H,32,33)/t19-/m0/s1
InChIKeySBCMKWIWGZFVKW-IBGZPJMESA-N
XLogP6.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.35
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 67416562
9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 91331963
(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
CID 67417121
9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375634
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998734
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanesulfonamide
CID 154830019
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593607
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]propanamide
CID 75927878
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one (CID 145475346) is 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)(F)c1ccc(CN2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1.
What is the InChIKey of 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is SBCMKWIWGZFVKW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27BrFIN4O/c1-27(2,29)17-7-5-16(6-8-17)14-34-11-3-4-19(15-34)32-25-20-10-9-18(28)12-21(20)23-24(33-25)22(30)13-31-26(23)35/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,31,35)(H,32,33)/t19-/m0/s1.
What are the key properties of 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 649.35 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).