N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

C23H27BrF3N3O3 — CID 89043689

IUPACN-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
SMILESCC1C2Cc3ncc(Br)cc3CN2C(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2
InChIInChI=1S/C23H27BrF3N3O3/c1-13-19-9-18-14(8-15(24)11-28-18)12-29(19)20(31)22(13)5-2-17(10-22)30(21(32)23(25,26)27)16-3-6-33-7-4-16/h8,11,13,16-17,19H,2-7,9-10,12H2,1H3/t13?,17-,19?,22+/m1/s1
InChIKeySBCQGTMWOJCEDW-ACPPHPQNSA-N
MW530.39 g/mol
LogP3.86
Rot. Bonds2

About N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (PubChem CID 89043689) has the molecular formula C23H27BrF3N3O3 and a molecular weight of 530.39 g/mol. Its IUPAC name is N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
PubChem CID89043689
Molecular FormulaC23H27BrF3N3O3
Molecular Weight530.39 g/mol
Exact Mass529.12
IUPAC NameN-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
SMILESCC1C2Cc3ncc(Br)cc3CN2C(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2
InChIInChI=1S/C23H27BrF3N3O3/c1-13-19-9-18-14(8-15(24)11-28-18)12-29(19)20(31)22(13)5-2-17(10-22)30(21(32)23(25,26)27)16-3-6-33-7-4-16/h8,11,13,16-17,19H,2-7,9-10,12H2,1H3/t13?,17-,19?,22+/m1/s1
InChIKeySBCQGTMWOJCEDW-ACPPHPQNSA-N
XLogP3.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide with MolForge

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Related Compounds

tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
CID 70864503
(3'R,8S)-3'-[(4-hydroxy-4-methylpentan-2-yl)amino]-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71197228
(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71104635
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222188
(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71088526
(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71104588
[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate
CID 58629599
(2S)-1-methyl-3'-[[(3S,4S)-3-methyloxan-4-yl]amino]-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 162580384
2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 162599360
2,2,2-trifluoro-N-[(1R)-3-(hydroxymethyl)-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 142892511
[(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826461
benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate
CID 147544224

Frequently Asked Questions

What is the IUPAC name of N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The IUPAC name of N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (CID 89043689) is N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The canonical SMILES for N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is CC1C2Cc3ncc(Br)cc3CN2C(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2.
What is the InChIKey of N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The InChIKey is SBCQGTMWOJCEDW-ACPPHPQNSA-N. The full InChI is InChI=1S/C23H27BrF3N3O3/c1-13-19-9-18-14(8-15(24)11-28-18)12-29(19)20(31)22(13)5-2-17(10-22)30(21(32)23(25,26)27)16-3-6-33-7-4-16/h8,11,13,16-17,19H,2-7,9-10,12H2,1H3/t13?,17-,19?,22+/m1/s1.
What are the key properties of N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide has a molecular weight of 530.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 89043689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).