N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide

C31H35FN4O3 — CID 135131437

IUPACN-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
SMILESCC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H35FN4O3/c1-19-25-9-8-24-27(23-6-4-5-7-26(23)32)35-29(21-10-14-34-22(18-21)11-15-33-20(2)37)36-28(24)30(25,3)12-13-31(19)38-16-17-39-31/h4-7,10,14,18-19,25H,8-9,11-13,15-17H2,1-3H3,(H,33,37)/t19-,25-,30-/m1/s1
InChIKeyYZKUHPQMWLCNMN-QMNWOKLKSA-N
MW530.64 g/mol
LogP5.02
Rot. Bonds5

About N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide

N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 135131437) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
PubChem CID135131437
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC NameN-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
SMILESCC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H35FN4O3/c1-19-25-9-8-24-27(23-6-4-5-7-26(23)32)35-29(21-10-14-34-22(18-21)11-15-33-20(2)37)36-28(24)30(25,3)12-13-31(19)38-16-17-39-31/h4-7,10,14,18-19,25H,8-9,11-13,15-17H2,1-3H3,(H,33,37)/t19-,25-,30-/m1/s1
InChIKeyYZKUHPQMWLCNMN-QMNWOKLKSA-N
XLogP5.02
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide (CID 135131437) is N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide is CC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is YZKUHPQMWLCNMN-QMNWOKLKSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-19-25-9-8-24-27(23-6-4-5-7-26(23)32)35-29(21-10-14-34-22(18-21)11-15-33-20(2)37)36-28(24)30(25,3)12-13-31(19)38-16-17-39-31/h4-7,10,14,18-19,25H,8-9,11-13,15-17H2,1-3H3,(H,33,37)/t19-,25-,30-/m1/s1.
What are the key properties of N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide?
N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 530.64 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 135131437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).